-
1
-
-
33847311846
-
Genetic toxicity assessment: Employing the best science for human safety evaluation part I: Early screening for potential human mutagens
-
DOI 10.1093/toxsci/kfl191
-
Jacbson-Kram, D.; Contrera, J.F. Genetic Toxicity Assessment: Employing the Best Science for Human Safety Forum Series, Evaluation Part I: Early Screening for Potential Human Mutagens. Toxicol. Sci. 2007, 96, 16-20. (Pubitemid 46323204)
-
(2007)
Toxicological Sciences
, vol.96
, Issue.1
, pp. 16-20
-
-
Jacobson-Kram, D.1
Contrera, J.F.2
-
2
-
-
0042355453
-
Rational selection of training and test sets for the development of validated QSAR models
-
DOI 10.1023/A:1025386326946
-
Golbraikh, A.; Shen, M.; Xiao, Z.; Xiao, Y-D.; Lee, K-H.; Tropsha, A. Rational selection of training and test sets for the development of validated QSAR models. J. Comp.-Aided Mol. De. 2003, 17, 241-253. (Pubitemid 37062785)
-
(2003)
Journal of Computer-Aided Molecular Design
, vol.17
, Issue.2-4
, pp. 241-253
-
-
Golbraikh, A.1
Shen, M.2
Xiao, Z.3
Xiao, Y.-D.4
Lee, K.-H.5
Tropsha, A.6
-
3
-
-
0000736392
-
Analysis of multiblock and hierarchical PCA and PLS models
-
Westerhuis, J.A.; Kourti, T.; Macgregor, J.F. Analysis of multiblock and hierarchical PCA and PLS models. J. Chemometrics 1998, 12, 301-321. (Pubitemid 128480027)
-
(1998)
Journal of Chemometrics
, vol.12
, Issue.5
, pp. 301-321
-
-
Westerhuis, J.A.1
Kourti, T.2
Macgregor, J.F.3
-
4
-
-
15944387333
-
DFT study on the antioxidant activity of rosmarinic acid
-
DOI 10.1016/j.theochem.2005.01.029
-
Cao, H.; Cheng, W-X.; Li, C.; Pan, X-L.; Xie, X-G.; Li, T-H. DFT study on the antioxidant activity of rosmarinic acid. J. Mol. Struct. 2005, 719, 177-183. (Pubitemid 40444680)
-
(2005)
Journal of Molecular Structure: THEOCHEM
, vol.719
, Issue.1-3
, pp. 177-183
-
-
Cao, H.1
Cheng, W.-X.2
Li, C.3
Pan, X.-L.4
Xie, X.-G.5
Li, T.-H.6
-
5
-
-
55649101632
-
FDA toxicity databases and real-time data entry, toxicol
-
Arvidson, K.B. FDA toxicity databases and real-time data entry, Toxicol. Appl. Pharmacol. 2008, 233, 17-19.
-
(2008)
Appl. Pharmacol.
, vol.233
, pp. 17-19
-
-
Arvidson, K.B.1
-
6
-
-
33846820291
-
Progress in QSAR toxicity screening of pharmaceutical impurities
-
Kruhlak N.L., Contrera J.F., Benz R. D. & Mathws E.J. Progress in QSAR toxicity screening of pharmaceutical impurities. Ad. Drug Del. Rev. 2007, 59, 43-55.
-
(2007)
Ad. Drug Del. Rev.
, vol.59
, pp. 43-55
-
-
Kruhlak, N.L.1
Contrera, J.F.2
Benz, R.D.3
Mathws, E.J.4
-
7
-
-
34250795654
-
Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling
-
DOI 10.1016/j.taap.2007.03.012, PII S0041008X07001123
-
Valerio Jr, L.G.; Arvidson, K.B.; Chanderbhan, R.F.; Contrera J.F. Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling. Toxicol. App. Pharmacol. 2007, 222, 1-16. (Pubitemid 46970782)
-
(2007)
Toxicology and Applied Pharmacology
, vol.222
, Issue.1
, pp. 1-16
-
-
Valerio Jr., L.G.1
Arvidson, K.B.2
Chanderbhan, R.F.3
Contrera, J.F.4
-
8
-
-
34447102457
-
A comparison of the chemical properties of drugs and FEMA/FDA notified GRAS chemical compounds used in the food industry
-
DOI 10.1016/j.fct.2007.02.004, PII S0278691507000592
-
Sprous, D.G.; Salemme, F.R.A comparison of the chemical properties of drugs and FEMA/FDA notified GRAS chemical compounds used in the food industry, Food Chem. Toxicol., 2007, 45, 1419-1427. (Pubitemid 47031387)
-
(2007)
Food and Chemical Toxicology
, vol.45
, Issue.8
, pp. 1419-1427
-
-
Sprous, D.G.1
Salemme, F.R.2
-
9
-
-
0346504195
-
Regulatory application of SAR/QSAR for priority setting of endocrine disruptors: A perspective
-
Tong, W.; Fang, H.; Hong, H., Xie, Q.; Perkins, R.; Sheehan, D.M. Regulatory application of SAR/QSAR for priority setting of endocrine disruptors: A perspective. Pure App. Chem, 2003, 75, 2375-2388.
-
(2003)
Pure App. Chem
, vol.75
, pp. 2375-2388
-
-
Tong, W.1
Fang, H.2
Hong, H.3
Xie, Q.4
Perkins, R.5
Sheehan, D.M.6
-
10
-
-
0037423367
-
Coding of sweet, bitter, and umami tastes: Different receptor cells sharing similar signaling pathways
-
DOI 10.1016/S0092-8674(03)00071-0
-
Zhang, Y.; Hoon, M. A.; Chandrashekar, J.; Mueller, K.L.; Cook, B.; Wu, D., Zuker C.S.; Ryba, N.J.P. Coding of sweet, bitter, and umami tastes: different receptor cells sharing similar signaling pathways. Cell, 2003, 112, 293-301. (Pubitemid 36183651)
-
(2003)
Cell
, vol.112
, Issue.3
, pp. 293-301
-
-
Zhang, Y.1
Hoon, M.A.2
Chandrashekar, J.3
Mueller, K.L.4
Cook, B.5
Wu, D.6
Zuker, C.S.7
Ryba, N.J.P.8
-
11
-
-
22344448221
-
Chemical and biological modification of cynaropicrin and grosheimin: A structure-bitterness relationship study
-
DOI 10.1002/jsfa.2180
-
Cravotto, G.; Nano, G.M.; Binello, A., Spagliardi, P.; Seu, G. Chemical and biological modification of cynaropicrin and grosheimin: a structure-bitterness relationship study. J. Sci. Food Agr. 2005, 85, 1757-1764. (Pubitemid 40995902)
-
(2005)
Journal of the Science of Food and Agriculture
, vol.85
, Issue.10
, pp. 1757-1764
-
-
Cravotto, G.1
Nano, G.M.2
Binello, A.3
Spagliardi, P.4
Seu, G.5
-
12
-
-
0022222411
-
Recent developments in the design of angiotensin-converting enzyme-inhibitors
-
Wyvratt, M.J.; Patchet, A.A. Recent developments in the design of angiotensin-converting enzyme-inhibitors. Med. Res. Rev. 1985, 5, 485-631.
-
(1985)
Med. Res. Rev.
, vol.5
, pp. 485-631
-
-
Wyvratt, M.J.1
Patchet, A.A.2
-
13
-
-
33846535504
-
Quantitative structure-activity relationship study of bitter peptides
-
DOI 10.1021/jf062422j
-
Kim, H-O.; Li-Chan, E.C.Y. Quantitative structure-activity relationship study of bitter peptides. J. Agr. Food Chem. 2006, 54, 10102-10111. (Pubitemid 46159016)
-
(2006)
Journal of Agricultural and Food Chemistry
, vol.54
, Issue.26
, pp. 10102-10111
-
-
Kim, H.-O.1
Li-Chan, E.C.Y.2
-
14
-
-
70349593251
-
Using multidimensional patterns of amino acid attributes for QSAR analysis of peptides
-
Liang, G.; Yang, L.; Kang, L.; Mei, H.; Li, Z. Using multidimensional patterns of amino acid attributes for QSAR analysis of peptides, Amino Acids 2009, 37, 583-591.
-
(2009)
Amino Acids
, vol.37
, pp. 583-591
-
-
Liang, G.1
Yang, L.2
Kang, L.3
Mei, H.4
Li, Z.5
-
15
-
-
33244488716
-
Structural requirements of angiotensin I-converting enzyme inhibitory peptides: Quantitative structure-activity relationship study of Di- and tripeptides
-
DOI 10.1016/j.jmaa.2005.05.084
-
Wu, J.; Aluko, R. E.; Nakai, S. Structural requirements of angiotensin I-converting enzyme inhibitory peptides: Quantitative structure-activity relationship study of di- and tripeptides. J. Agr. Food Chem. 2006, 54, 732-738. (Pubitemid 43274109)
-
(2006)
Journal of Agricultural and Food Chemistry
, vol.54
, Issue.3
, pp. 732-738
-
-
Wu, J.1
Aluko, R.E.2
Nakai, S.3
-
16
-
-
36649012999
-
Modeling dipeptides as ACE inhibitors and bitter-tasting compounds by means of E-state structure-information representation
-
DOI 10.1002/cbdv.200790206
-
Spanov, B.; Hall, L.H. Modeling Dipeptides as ACE Inhibitors and Bitter-Tasting Compounds by Means of E-State Structure- Information Representation, Chem. Biodivers., 2007, 4, 2528-2539. (Pubitemid 350193479)
-
(2007)
Chemistry and Biodiversity
, vol.4
, Issue.11
, pp. 2528-2539
-
-
Spasov, B.1
Hall, L.H.2
-
17
-
-
77955885228
-
Studying peptides biological activities based on multidimensional descriptors (E) using support vector regression
-
Yin, J., Diao, Y., Wen, Z.; Wang, Z.; Li, M. Studying Peptides Biological Activities Based on Multidimensional Descriptors (E) Using Support Vector Regression. Int. J. Pep. Res. Ther., 2010, 16, 111-121.
-
(2010)
Int. J. Pep. Res. Ther.
, vol.16
, pp. 111-121
-
-
Yin, J.1
Diao, Y.2
Wen, Z.3
Wang, Z.4
Li, M.5
-
18
-
-
33846669447
-
Quantitative structure-activity relationship study of bitter di- and tri-peptides including relationship with angiotensin I-converting enzyme inhibitory activity
-
DOI 10.1002/psc.800
-
Wu, J.; Aluko, R.E. Quantitative structure-activity relationship study of bitter di- and tripeptides including relationships with angiotensin I-converting enzyme inhibitory activity. J. Pept. Sci., 2007, 13, 63-69. (Pubitemid 46190035)
-
(2007)
Journal of Peptide Science
, vol.13
, Issue.1
, pp. 63-69
-
-
Wu, J.1
Aluko, R.E.2
-
19
-
-
33846199139
-
Modelling relationship between angiotensin-(I)-converting enzyme inhibition and the bitter taste of peptides
-
DOI 10.1016/j.foodchem.2006.06.026, PII S0308814606005048
-
Pripp, A.H.; Ardö, Y. Modelling relationships between angiotensin I-converting enzyme inhibition and the bitter taste of peptides. Food Chem. 2007, 102, 880-888. (Pubitemid 46108294)
-
(2007)
Food Chemistry
, vol.102
, Issue.3
, pp. 880-888
-
-
Pripp, A.H.1
Ardo, Y.2
-
20
-
-
44749093539
-
A novel descriptor of amino acids and its application in peptide QSAR
-
Tong, J.; Shuling, L.; Zhou, P.; Wu, B.; Li, Z. A novel descriptor of amino acids and its application in peptide QSAR. J. Theor. Biol. 2008, 253, 90-97.
-
(2008)
J. Theor. Biol.
, vol.253
, pp. 90-97
-
-
Tong, J.1
Shuling, L.2
Zhou, P.3
Wu, B.4
Li, Z.5
-
21
-
-
66149084854
-
Structural parameter characterization and bioactivity simulation based on peptide sequence
-
Shu, M.; Yang, S.; Liao, L.; Li, Z. Structural Parameter Characterization and Bioactivity Simulation Based on Peptide Sequence. QSAR Comb. Sci. 2009, 28, 27-35.
-
(2009)
QSAR Comb. Sci.
, vol.28
, pp. 27-35
-
-
Shu, M.1
Yang, S.2
Liao, L.3
Li, Z.4
-
22
-
-
34347400020
-
Quantitative elucidation of the structure-bitterness relationship of cynaropicrin and grosheimin derivatives
-
DOI 10.1016/j.foodchem.2007.03.038, PII S0308814607002919
-
Scotti, L.; Scotti, M.T.; Ishiki, H., Ferreira, M.J.P.; Emerenciano, V.P.; Menezes, C.; Ferreira, E.I. Quantitative elucidation of the structure-bitterness relationship of cynaropicrin and grosheimin derivatives. Food Chem. 2007, 105, 77-83. (Pubitemid 47018287)
-
(2007)
Food Chemistry
, vol.105
, Issue.1
, pp. 77-83
-
-
Scotti, L.1
Scotti, M.T.2
Ishiki, H.M.3
Ferreira, M.J.P.4
Emerenciano, V.P.5
Menezes, C.M.6
Ferreira, E.I.7
-
23
-
-
37449006161
-
Structure-activity relationship analysis tools: Validation and applicability in predicting carcinogens
-
Mayer, J.; Cheeseman, M.A.; Twaroski, M.L. Structure-activity relationship analysis tools: Validation and applicability in predicting carcinogens. Reg. Toxicol. Pharm. 2008, 50, 50-58.
-
(2008)
Reg. Toxicol. Pharm.
, vol.50
, pp. 50-58
-
-
Mayer, J.1
Cheeseman, M.A.2
Twaroski, M.L.3
-
24
-
-
56149121899
-
Carcinogenic carbocyclic and heterocyclic aromatic amines: A DFT study concerning their mutagenic potency
-
Borosky, G.L. Carcinogenic carbocyclic and heterocyclic aromatic amines: A DFT study concerning their mutagenic potency. J. Mol. Graph. Model. 2008, 27, 459-465.
-
(2008)
J. Mol. Graph. Model.
, vol.27
, pp. 459-465
-
-
Borosky, G.L.1
-
25
-
-
33644607911
-
A QSAR for the mutagenic potencies of twelve 2- aminotrimethylimidazopyridine isomers: Structural, quantum chemical, and hydropathic factors
-
Knize, M.G.; Hatch, F.T.; Tanga, M.J.; Lau E.Y.; Colvin, M.E. A QSAR for the Mutagenic Potencies of Twelve 2-Aminotrimethylimidazopyridine Isomers: Structural, Quantum Chemical, and Hydropathic Factors. Environ. Mol. Mutag. 2006, 47, 132-146.
-
(2006)
Environ. Mol. Mutag.
, vol.47
, pp. 132-146
-
-
Knize, M.G.1
Hatch, F.T.2
Tanga, M.J.3
Lau, E.Y.4
Colvin, M.E.5
-
26
-
-
33846670459
-
Mutagenic potency of food-derived heterocyclic amines
-
DOI 10.1016/j.mrfmmm.2006.11.010, PII S0027510706003253
-
Felton, J.S.; Knize, M.G.; Wu, R.W.; Colvin, M.E.; Hatch, F.T.; Malfatti, M.A. Mutagenic potency of food-derived heterocyclic amines, Fundamental and Molecular. Mech. Mutag. Mutat. Res. 2007, 616, 90-94. (Pubitemid 46198866)
-
(2007)
Mutation Research - Fundamental and Molecular Mechanisms of Mutagenesis
, vol.616
, Issue.1-2
, pp. 90-94
-
-
Felton, J.S.1
Knize, M.G.2
Wu, R.W.3
Colvin, M.E.4
Hatch, F.T.5
Malfatti, M.A.6
-
27
-
-
76749162414
-
Testing computational toxicology models with phytochemicals
-
Valerio, L.G.; Arvidson, K.B.; Busta, E.; Minnier, B.L.; Kruhlak, N.L.; Benz, D. Testing computational toxicology models with phytochemicals. Mol. Nutr. Food Res. 2010, 54, 186-194.
-
(2010)
Mol. Nutr. Food Res.
, vol.54
, pp. 186-194
-
-
Valerio, L.G.1
Arvidson, K.B.2
Busta, E.3
Minnier, B.L.4
Kruhlak, N.L.5
Benz, D.6
-
28
-
-
0037501161
-
A generic QSAR for assessing the bioaccumulation potential of organic chemicals in aquatic food webs
-
Arnot, J.A.; Gobas, F.A.P.C. A Generic QSAR for Assessing the Bioaccumulation Potential of Organic Chemicals in Aquatic Food Webs. QSAR Comb. Sci. 2003, 22, 337-345. (Pubitemid 36717460)
-
(2003)
QSAR and Combinatorial Science
, vol.22
, Issue.3
, pp. 337-345
-
-
Arnot, J.A.1
Gobas, F.A.P.C.2
-
29
-
-
13844281250
-
Computational estimation of logarithm of n-octanol/air pertition coefficient and subcooled vapor pressures of 75 chloronaphthalene congeners
-
Puzyn, T.; Falandysz, J. Computational estimation of logarithm of n-octanol/air pertition coefficient and subcooled vapor pressures of 75 chloronaphthalene congeners. Atmos. Environ. 2005, 39, 1439-1446.
-
(2005)
Atmos. Environ.
, vol.39
, pp. 1439-1446
-
-
Puzyn, T.1
Falandysz, J.2
-
30
-
-
77953621324
-
Assessment of chemical screening outcomes based on different partitioning property estimation methods
-
Zhang, X.; Brown, T.N.; Wania, F; Heimstad, E.S.; Goss, K-U. Assessment of chemical screening outcomes based on different partitioning property estimation methods. Environ. Int. 2010, 36, 514-520.
-
(2010)
Environ. Int.
, vol.36
, pp. 514-520
-
-
Zhang, X.1
Brown, T.N.2
Wania, F.3
Heimstad, E.S.4
Goss, K.-U.5
-
31
-
-
77954624168
-
QSPR analyses for aminograms in food: Citrus juices and concentrates
-
Pomilio, A.B.; Giraudo, M.A.; Duchowicz, P.R.; Castro, E. A.; QSPR analyses for aminograms in food: Citrus juices and concentrates. Food Chem. 2010, 123, 917-927.
-
(2010)
Food Chem.
, vol.123
, pp. 917-927
-
-
Pomilio, A.B.1
Giraudo, M.A.2
Duchowicz, P.R.3
Castro, E.A.4
-
32
-
-
77958523764
-
Retention-release equilibrium of aroma compounds in polysaccharide gels: Study by quantitative structure- activity/property relationships approach
-
Tromelin, A.; Merabtine, Y.; Andriot, I.; Lubbers, S., Guichard, E. Retention-release equilibrium of aroma compounds in polysaccharide gels: study by quantitative structure- activity/property relationships approach. Flavour Frag. J., 2010, 25, 431-446.
-
(2010)
Flavour Frag. J.
, vol.25
, pp. 431-446
-
-
Tromelin, A.1
Merabtine, Y.2
Andriot, I.3
Lubbers, S.4
Guichard, E.5
-
33
-
-
0027350716
-
Recent advances in structure and function of food proteins: QSAR approach
-
Nakai, S.; Li-Chan, E.; Recent advances in structure and function of food proteins: QSAR approach. Crit.Rev. Food Sci., 1993, 33, 477-499.
-
(1993)
Crit.Rev. Food Sci.
, vol.33
, pp. 477-499
-
-
Nakai, S.1
Li-Chan, E.2
|